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MMsINC code: MMs03106777

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1ncnc(NCCc2c3cc(OC)ccc3[nH]c2)c1

InChI:

InChI=1/C22H22N4O2/c1-27-17-5-3-4-15(10-17)21-12-22(26-14-25-21)23-9-8-16-13-24-20-7-6-18(28-2)11-19(16)20/h3-7,10-14,24H,8-9H2,1-2H3,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5798 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.01067	SlogP: 4.29667	Reactive groups: 0

Topological Properties
Globularity: 0.104793	Sterimol/B1: 2.88046	Sterimol/B2: 4.65058	Sterimol/B3: 5.0866
Sterimol/B4: 8.2144	Sterimol/L: 18.2435

Surface and Volume Properties
Accessible surface: 678.5	Positive charged surface: 474.676	Negative charged surface: 193.723	Volume: 367.875
Hydrophobic surface: 514.561	Hydrophilic surface: 163.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.